2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

C21H24N2O5S — CID 3239911

IUPAC2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1
InChIInChI=1S/C21H24N2O5S/c1-12(2)11-28-20(26)17-13(3)22-21-23(16(24)9-10-29-21)18(17)14-5-7-15(8-6-14)19(25)27-4/h5-8,12,18H,9-11H2,1-4H3
InChIKeyOFTIKJWRJCMKDK-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.32
Rot. Bonds5

About 2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3239911) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3239911
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1
InChIInChI=1S/C21H24N2O5S/c1-12(2)11-28-20(26)17-13(3)22-21-23(16(24)9-10-29-21)18(17)14-5-7-15(8-6-14)19(25)27-4/h5-8,12,18H,9-11H2,1-4H3
InChIKeyOFTIKJWRJCMKDK-UHFFFAOYSA-N
XLogP3.32
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 645378
methyl 5-[4-(methoxycarbonyl)phenyl]-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 662064
Isopropyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-B][1,3]thiazine-7-carboxylate
CID 3489993
2-methoxyethyl 6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 651187
2-methoxyethyl 2-ethyl-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 661855
ethyl 5-[4-(methoxycarbonyl)phenyl]-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 662015
methyl 2-ethyl-5-[4-(methoxycarbonyl)phenyl]-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 662041
methyl 6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 2938926
7-ethyl 2-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-4H,6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
CID 2981354
methyl 2-ethyl-7-methyl-5-(4-methylphenyl)-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3243544
Methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
CID 4538873
4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 6006809

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3239911) is 2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for 2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1.
What is the InChIKey of 2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is OFTIKJWRJCMKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-12(2)11-28-20(26)17-13(3)22-21-23(16(24)9-10-29-21)18(17)14-5-7-15(8-6-14)19(25)27-4/h5-8,12,18H,9-11H2,1-4H3.
What are the key properties of 2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-(4-methoxycarbonylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3239911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).